GENERAL INFO

Title: 000039323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 Cl 3 N 1 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1932.18618923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6862 3.9021 0.8341 4.8102

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9229 -112.2896 -107.4853 -1.4003 2.8413 7.4320

JOB |

Energies

Energy Value Units
SCF Done: -1932.18614745 Eh
Zero-point correction 0.155633 Eh
Thermal correction to Energy 0.170641 Eh
Thermal correction to Enthalpy 0.171586 Eh
Thermal correction to Gibbs Free Energy 0.110767 Eh
Sum of electronic and zero-point Energies -1932.030514 Eh
Sum of electronic and thermal Energies -1932.015506 Eh
Sum of electronic and thermal Enthalpies -1932.014562 Eh
Sum of electronic and thermal Free Energies -1932.075380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6740 3.9233 0.7734 4.8104

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8213 -106.8902 -113.4600 3.3711 3.6606 -7.7080

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